[2-(2,3-difluorophenyl)-2-phenyl-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate;hydrochloride

C19H22ClF2NO3S — CID 155434160

IUPAC[2-(2,3-difluorophenyl)-2-phenyl-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate;hydrochloride
SMILESCS(=O)(=O)OC(C(c1ccccc1)c1cccc(F)c1F)[C@H]1CCCN1.Cl
InChIInChI=1S/C19H21F2NO3S.ClH/c1-26(23,24)25-19(16-11-6-12-22-16)17(13-7-3-2-4-8-13)14-9-5-10-15(20)18(14)21;/h2-5,7-10,16-17,19,22H,6,11-12H2,1H3;1H/t16-,17?,19?;/m1./s1
InChIKeySWXDMJZJKMMWHR-UORZDKKDSA-N
MW417.91 g/mol
LogP3.62
Rot. Bonds6

About [2-(2,3-difluorophenyl)-2-phenyl-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate;hydrochloride

[2-(2,3-difluorophenyl)-2-phenyl-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate;hydrochloride (PubChem CID 155434160) has the molecular formula C19H22ClF2NO3S and a molecular weight of 417.91 g/mol. Its IUPAC name is [2-(2,3-difluorophenyl)-2-phenyl-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate;hydrochloride.

Molecular Properties

Compound Name[2-(2,3-difluorophenyl)-2-phenyl-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate;hydrochloride
PubChem CID155434160
Molecular FormulaC19H22ClF2NO3S
Molecular Weight417.91 g/mol
Exact Mass417.10
IUPAC Name[2-(2,3-difluorophenyl)-2-phenyl-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate;hydrochloride
SMILESCS(=O)(=O)OC(C(c1ccccc1)c1cccc(F)c1F)[C@H]1CCCN1.Cl
InChIInChI=1S/C19H21F2NO3S.ClH/c1-26(23,24)25-19(16-11-6-12-22-16)17(13-7-3-2-4-8-13)14-9-5-10-15(20)18(14)21;/h2-5,7-10,16-17,19,22H,6,11-12H2,1H3;1H/t16-,17?,19?;/m1./s1
InChIKeySWXDMJZJKMMWHR-UORZDKKDSA-N
XLogP3.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.91
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[1-[4-(4-Fluorophenyl)-1,2,3,6-tetrahydropyridin-3-yl]-2-phenylethyl] methanesulfonate
CID 87611646
[3-(4-Fluorophenyl)-1-(4-methylpiperidin-3-yl)propyl] methanesulfonate
CID 87973730
1,1-Bis(3-fluorophenyl)-3-(propan-2-ylamino)propan-2-ol
CID 117945667
[4-[(4-Fluorophenyl)methyl]pyrrolidin-2-yl]methyl methanesulfonate
CID 126649353
(2R)-2-[(1S,2S)-2-(2,3-difluorophenyl)-2-(4-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylic acid
CID 134281901
(2R)-2-[2-(2,3-difluorophenyl)-2-(4-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylic acid
CID 134281904
2-[(1S,2S)-2-(2,3-difluorophenyl)-2-(4-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylic acid
CID 134281906
(2R)-2-[(1R,2R)-2-(2-fluorophenyl)-1-methylsulfonyloxy-2-phenylethyl]pyrrolidine-1-carboxylic acid
CID 134281977
(2R)-2-[2-(2-fluorophenyl)-1-methylsulfonyloxy-2-phenylethyl]pyrrolidine-1-carboxylic acid
CID 134281979
2-[(1R,2R)-2-(2-fluorophenyl)-1-methylsulfonyloxy-2-phenylethyl]pyrrolidine-1-carboxylic acid
CID 134281980
[(1R,2S)-2-(3-fluorophenyl)-2-(2-methylphenyl)-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate
CID 134281993
[2-(3-fluorophenyl)-2-(2-methylphenyl)-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate
CID 134281995

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-difluorophenyl)-2-phenyl-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate;hydrochloride?
The IUPAC name of [2-(2,3-difluorophenyl)-2-phenyl-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate;hydrochloride (CID 155434160) is [2-(2,3-difluorophenyl)-2-phenyl-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate;hydrochloride.
What is the SMILES notation for [2-(2,3-difluorophenyl)-2-phenyl-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate;hydrochloride?
The canonical SMILES for [2-(2,3-difluorophenyl)-2-phenyl-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate;hydrochloride is CS(=O)(=O)OC(C(c1ccccc1)c1cccc(F)c1F)[C@H]1CCCN1.Cl.
What is the InChIKey of [2-(2,3-difluorophenyl)-2-phenyl-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate;hydrochloride?
The InChIKey is SWXDMJZJKMMWHR-UORZDKKDSA-N. The full InChI is InChI=1S/C19H21F2NO3S.ClH/c1-26(23,24)25-19(16-11-6-12-22-16)17(13-7-3-2-4-8-13)14-9-5-10-15(20)18(14)21;/h2-5,7-10,16-17,19,22H,6,11-12H2,1H3;1H/t16-,17?,19?;/m1./s1.
What are the key properties of [2-(2,3-difluorophenyl)-2-phenyl-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate;hydrochloride?
[2-(2,3-difluorophenyl)-2-phenyl-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate;hydrochloride has a molecular weight of 417.91 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-difluorophenyl)-2-phenyl-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate;hydrochloride is sourced from PubChem (CID 155434160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).